[gmx-users] Free energy including change in temperature

[Justin Lemkul]

On 4/26/16 7:48 AM, Andreas Mecklenfeld wrote:
> Dear Gromacs users,
>
> I would like to try a free energy calculation including a change in temperature
> using the temperature-lambdas-vector. It says in the online manual that each
> entry has to be between 0 and 1. How can I define the corresponding temperatures
> (something like couple-lambda0 / couple-lambda1)?
>

http://manual.gromacs.org/documentation/5.1.2/user-guide/mdp-options.html#expanded-ensemble-calculations

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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